CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16939_s0_p0 (6015)

Formula C₉H₁₁NO₃

MW 181.19

InChIKey JYPHNHPXFNEZBR-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.67

logP 1.567

PSA 83.55

MR 47.5242

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.82998

PM7_Total_Energy_ev -2326.37168

PM7_Electronic_Energy_ev -12465.27198

PM7_Dipole_Debye 3.23949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -0.232

PM7_COSMO_Area_square_ang 207.34

PM7_COSMO_Volue_cubic_ang 217.78

PM7_Electron_Affinity_ev 0.232

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 9.112

PM7_Global_Hardness_ev 4.556

PM7_Global_Softness_ev 0.21949078138718173

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -1.139

PM7_Electrophilicity_ev 2.5159069359086916

OPENEYE_Name (3~{R})-3-amino-3-(4-hydroxyphenyl)propanoic acid

SMILES c1cc(ccc1C(CC(=O)O)N)O

Canonical_SMILES OC(=O)C[C@H](c1ccc(cc1)O)N

InChI 1/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,8,5,6,9,7,10,12,11,13/E:(1,2)(3,4)(12,13)/F:1,2,3,4,8,5,6,9,7,10,12,13,11/E:(1,2)(3,4)/rA:24cCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s8;s9;d7;s6;s7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3.75,0;0,-2.75,0;0,-1.75,0;1,-1.75,0;-.866,-4.25,0;0,3.0104,0;.866,-4.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-2.75,0;.5,-2.75,0;-.5,-1.75,0;1.25,-1.317,0;1.25,-2.183,0;-.433,3.2604,0;.866,-4.75,0;

Duplicates ChEBI16939_s0_p0;ChEBI180998_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16939_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16939_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16939_s0_p0.sdf

Formula	C₉H₁₁NO₃
MW	181.19
InChIKey	JYPHNHPXFNEZBR-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.67
logP	1.567
PSA	83.55
MR	47.5242
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.82998
PM7_Total_Energy_ev	-2326.37168
PM7_Electronic_Energy_ev	-12465.27198
PM7_Dipole_Debye	3.23949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-0.232
PM7_COSMO_Area_square_ang	207.34
PM7_COSMO_Volue_cubic_ang	217.78
PM7_Electron_Affinity_ev	0.232
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	9.112
PM7_Global_Hardness_ev	4.556
PM7_Global_Softness_ev	0.21949078138718173
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-1.139
PM7_Electrophilicity_ev	2.5159069359086916
OPENEYE_Name	(3~{R})-3-amino-3-(4-hydroxyphenyl)propanoic acid
SMILES	c1cc(ccc1C(CC(=O)O)N)O
Canonical_SMILES	OC(=O)C[C@H](c1ccc(cc1)O)N
InChI	1/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,8,5,6,9,7,10,12,11,13/E:(1,2)(3,4)(12,13)/F:1,2,3,4,8,5,6,9,7,10,12,13,11/E:(1,2)(3,4)/rA:24cCCCCCCCCCNOOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s5s8;s9;d7;s6;s7;s1;s2;s3;s4;s8;s8;s9;s10;s10;s12;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3.75,0;0,-2.75,0;0,-1.75,0;1,-1.75,0;-.866,-4.25,0;0,3.0104,0;.866,-4.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-2.75,0;.5,-2.75,0;-.5,-1.75,0;1.25,-1.317,0;1.25,-2.183,0;-.433,3.2604,0;.866,-4.75,0;
Duplicates	ChEBI16939_s0_p0;ChEBI180998_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16939_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16939_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16939_s0_p0.sdf